MMsINC Database Search


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MMsINC code: MMs01300959

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN1CCCCC1)C(OC)=O)C

InChI:

InChI=1/C17H22N2O5/c1-23-16(21)12-6-7-13(17(22)24-2)14(10-12)18-15(20)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9381 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.00247	SlogP: 1.6842	Reactive groups: 0

Topological Properties
Globularity: 0.0345731	Sterimol/B1: 1.969	Sterimol/B2: 3.20892	Sterimol/B3: 3.23886
Sterimol/B4: 11.8988	Sterimol/L: 15.132

Surface and Volume Properties
Accessible surface: 608.984	Positive charged surface: 480.268	Negative charged surface: 128.716	Volume: 316.625
Hydrophobic surface: 506.234	Hydrophilic surface: 102.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01300960
ENAMINE-ZINC03190465